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All results from a given calculation for H2CN (Dihydrogen cyanide radical)

using model chemistry: MP4/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP4/TZVP
 hartrees
Energy at 0K-93.763749
Energy at 298.15K-93.765143
HF Energy-93.462886
Nuclear repulsion energy27.904237
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP4/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3036 2923        
2 A1 2000 1926        
3 A1 1435 1382        
4 B1 1121 1079        
5 B2 3100 2985        
6 B2 967 931        

Unscaled Zero Point Vibrational Energy (zpe) 5829.4 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 5613.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP4/TZVP
ABC
9.57202 1.34788 1.18151

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.494
N2 0.000 0.000 0.729
H3 0.000 0.935 -1.067
H4 0.000 -0.935 -1.067

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.22321.09641.0964
N21.22322.02492.0249
H31.09642.02491.8695
H41.09642.02491.8695

picture of Dihydrogen cyanide radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 C1 H3 121.511 N2 C1 H4 121.511
H3 C1 H4 116.977
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability